Np mrd loader

Showing NP-Card for N-Alpha-acetyllysine (NP0000900)

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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-08-19 23:58:34 UTC
NP-MRD IDNP0000900
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Alpha-acetyllysine
DescriptionN-Alpha-acetyllysine is a N-acetylated amino acid. It is a normal constituent of human urine with concentrations in normal samples too small to allow its routine detection; however, it has been found at increased levels in the urine of a patient with aminoacylase I deficiency. (PMID 16274666 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000900 (N-Alpha-acetyllysine)


  Mrv1652304202022152D          

 13 12  0  0  0  0            999 V2000
 9998.1805 9996.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4668 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7529 9996.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0388 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3247 9996.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6105 9996.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1805 9997.5323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9997.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6100 9997.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9998.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6100 9996.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9995.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  6  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for NP0000900 (N-Alpha-acetyllysine)

HMDB0000446
     RDKit          3D
N-alpha-Acetyl-L-lysine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.2867   -1.7349   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.2683   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -1.8966    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.1599   -0.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.2657   -0.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0647    0.1146   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.5174   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.2947    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.1039    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -0.0744   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.6299    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    2.2634    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.2109    1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -0.9500   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -1.8443   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -2.6976   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    0.3787   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -0.4223    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.6846   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -0.9553   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    1.6049   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.2886   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.2249    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -1.3643    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    1.1662    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.5502    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.8244   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.7758   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    3.1605    0.8456 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  1
  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
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
Download

3D SDF for NP0000900 (N-Alpha-acetyllysine)


  Mrv1652304202022152D          

 13 12  0  0  0  0            999 V2000
 9998.1805 9996.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4668 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7529 9996.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0388 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3247 9996.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6105 9996.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1805 9997.5323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9997.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6100 9997.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9998.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9996.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6100 9996.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8942 9995.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  6  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000900

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
VEYYWZRYIYDQJM-ZETCQYMHSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.227

> <EXACT_MASS>
188.116092383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.961306276615304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-acetamidohexanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-3.154849831228551

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.916998108448613

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8943963051732786

> <JCHEM_PKA_STRONGEST_BASIC>
10.205475361447382

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
47.2533

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nα-acetyllysine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000900 (N-Alpha-acetyllysine)

HMDB0000446
     RDKit          3D
N-alpha-Acetyl-L-lysine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.2867   -1.7349   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.2683   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -1.8966    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.1599   -0.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.2657   -0.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0647    0.1146   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.5174   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.2947    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.1039    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -0.0744   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.6299    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    2.2634    0.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351    2.2109    1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538   -0.9500   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -1.8443   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -2.6976   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    0.3787   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -0.4223    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.6846   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -0.9553   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    1.6049   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    0.2886   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.2249    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -1.3643    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    1.1662    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.5502    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.8244   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.7758   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211    3.1605    0.8456 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  1
  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
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
Download

PDB for NP0000900 (N-Alpha-acetyllysine)

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0    8663.2708660.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.9388659.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8660.6058660.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.2728659.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8657.9398660.522   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8656.6068659.751   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0    8663.2708662.060   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8664.6038662.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9398662.060   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8664.6038664.370   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8664.6038659.751   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8665.9398660.522   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8664.6038658.212   0.000  0.00  0.00           O+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for NP0000900 (N-Alpha-acetyllysine)

COMPND    HMDB0000446
HETATM    1  C1  UNL     1      -4.287  -1.735  -0.553  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.984  -1.268  -0.079  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.431  -1.897   0.872  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.289  -0.160  -0.607  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.981   0.266  -0.093  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.065   0.115  -1.167  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.449   0.517  -0.751  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.929  -0.295   0.431  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.312   0.104   0.852  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.289  -0.074  -0.189  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.065   1.630   0.456  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.134   2.263   0.397  1.00  0.00           O  
HETATM   13  O3  UNL     1       0.035   2.211   1.039  1.00  0.00           O  
HETATM   14  H1  UNL     1      -5.054  -0.950  -0.302  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.342  -1.844  -1.657  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.566  -2.698  -0.088  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.703   0.379  -1.380  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.676  -0.422   0.740  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.238   0.685  -2.095  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.069  -0.955  -1.512  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.479   1.605  -0.588  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.165   0.289  -1.586  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.272  -0.225   1.312  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.942  -1.364   0.135  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.328   1.166   1.151  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.606  -0.550   1.706  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.558   0.824  -0.625  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.931  -0.776  -0.862  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.321   3.160   0.846  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17
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   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END
Download

SMILES for NP0000900 (N-Alpha-acetyllysine)

CC(=O)N[C@@H](CCCCN)C(O)=O
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INCHI for NP0000900 (N-Alpha-acetyllysine)

InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2S)-2-(Acetylamino)-6-aminohexanoic acidChEBI
N(alpha)-AcetyllysineChEBI
N-Acetyl-L-lysineChEBI
N2-Acetyl-L-lysineChEBI
N(alpha)-Acetyl-L-lysineChEBI
(2S)-2-(Acetylamino)-6-aminohexanoateGenerator
N(a)-AcetyllysineGenerator
N(Α)-acetyllysineGenerator
N(a)-Acetyl-L-lysineGenerator
N(Α)-acetyl-L-lysineGenerator
N-a-Acetyl-L-lysineGenerator
N-Α-acetyl-L-lysineGenerator
6-Amino-L-2-acetamidohexanoic acidHMDB
N2-AcetyllysineHMDB
Nα-acetyl-L-lysineHMDB
Nα-acetyllysineHMDB
Nalpha-acetyl-L-lysineHMDB
Nalpha-acetyllysineHMDB
N-a-AcetyllysineHMDB
N-Α-acetyllysineHMDB
6-Amino-L-2-acetamidohexanoateHMDB
N-Acetyl poly-L-lysineHMDB
N-Acetyl polylysineHMDB
AcetyllysineHMDB
6-Amino-2-[(1-hydroxyethylidene)amino]hexanoateHMDB
N(2)-AcetyllysineHMDB
N(alpha)-Acetyllysine, (DL)-isomerHMDB
N-alpha-AcetyllysineHMDB
N-alpha-Acetyl-L-lysineChEBI
Chemical FormulaC8H16N2O3
Average Mass188.2270 Da
Monoisotopic Mass188.11609 Da
IUPAC Name(2S)-6-amino-2-acetamidohexanoic acid
Traditional Namenα-acetyllysine
CAS Registry Number1946-82-3
SMILES
CC(=O)N[C@@H](CCCCN)C(O)=O
InChI Identifier
InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChI KeyVEYYWZRYIYDQJM-ZETCQYMHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mus musculusLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Serum)KNApSAcK Database
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-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
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point256 - 258 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8037 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility16.1 g/LALOGPS
logP-2.5ALOGPS
logP-3.2ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.89ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.25 m³·mol⁻¹ChemAxon
Polarizability19.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000446
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB112380
KNApSAcK IDC00052355
Chemspider ID83869
KEGG Compound IDC12989
BioCyc IDN-ACETYL-L-LYSINE
BiGG IDNot Available
Wikipedia LinkAcetyllysine
METLIN ID5435
PubChem Compound92907
PDB IDNot Available
ChEBI ID35704
Good Scents IDrw1265811
References
General References
  1. Van Coster RN, Gerlo EA, Giardina TG, Engelke UF, Smet JE, De Praeter CM, Meersschaut VA, De Meirleir LJ, Seneca SH, Devreese B, Leroy JG, Herga S, Perrier JP, Wevers RA, Lissens W: Aminoacylase I deficiency: a novel inborn error of metabolism. Biochem Biophys Res Commun. 2005 Dec 23;338(3):1322-6. Epub 2005 Nov 2. [PubMed:16274666 ]
  2. Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. [PubMed:28306241 ]
  3. Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. [PubMed:29291809 ]
  4. de Sa PF, Robb C, Resende E, McCarthy P, Yang SC, Brown PR, Dain JA: Capillary electrophoretic separation by double-strand polyaniline-coate capillaries of the advanced glycation endproducts formed from N-alpha-acetyl-L-lysine with reducing sugars. J Capill Electrophor Microchip Technol. 2002;7(3-4):61-5. [PubMed:12212910 ]
  5. Undas A, Perla J, Lacinski M, Trzeciak W, Kazmierski R, Jakubowski H: Autoantibodies against N-homocysteinylated proteins in humans: implications for atherosclerosis. Stroke. 2004 Jun;35(6):1299-304. doi: 10.1161/01.STR.0000128412.59768.6e. Epub 2004 May 6. [PubMed:15131313 ]