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Showing NP-Card for N6-Acetyl-L-lysine (NP0001103)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-08-19 23:58:47 UTC
NP-MRD IDNP0001103
Secondary Accession NumbersNone
Natural Product Identification
Common NameN6-Acetyl-L-lysine
DescriptionN-acetyl-lysine is an acetylated amino acid. Post-translational lysine-acetylation is one of two major modifications of lysine residues in various proteins. Acetylation of specific lysine residues in the N-terminal domains of core histones is a biochemical marker of active genes. Acetylation is now known to play a major role in eukaryotic transcription. Specifically, acetyltransferase enzymes that act on particular lysine side chains of histones and other proteins are intimately involved in transcriptional activation. By modifying chromatin proteins and transcription-related factors, these acetylases are believed to regulate the transcription of many genes. The best-characterized mechanism is acetylation, catalyzed by histone acetyltransferase (HAT) enzymes. HATs function enzymatically by transferring an acetyl group from acetyl-coenzyme A (acetyl-CoA) to the -amino group of certain lysine side chains within a histone's basic N-terminal tail region. Within a histone octamer, these regions extend out from the associated globular domains, and in the context of a nucleosome, they are believed to bind the DNA through charge interactions (positively charged histone tails associated with negatively charged DNA) or mediate interactions between nucleosomes. Lysine acetylation, which neutralizes part of a tail region's positive charge, is postulated to weaken histone-DNA or nucleosome-nucleosome interactions and/or signal a conformational change, thereby destabilizing nucleosome structure or arrangement and giving other nuclear factors, such as the transcription complex, more access to a genetic locus. In agreement with this is the fact that acetylated chromatin has long been associated with states of transcriptional activation. Specific recognition of N-acetyl-lysine is a conserved function of all bromodomains found in different proteins, recognized as an emerging intracellular signaling mechanism that plays critical roles in regulating gene transcription, cell-cycle progression, apoptosis, DNA repair, and cytoskeletal organization. (PMID 9169194 , 10827952 , 17340003 , 16247734 , 9478947 , 10839822 ).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001103 (N6-Acetyl-L-lysine)


  Mrv1652311141918292D          

 13 12  0  0  1  0            999 V2000
   -2.5047    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    1.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7902   -1.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  6  1  0  0  0  0
 13  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9  1  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for NP0001103 (N6-Acetyl-L-lysine)

HMDB0000206
     RDKit          3D
N6-Acetyl-L-lysine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.7961    0.5208    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.1055   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.5665   -1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4511   -0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    0.0204   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    0.4796   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -0.0499    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.4552    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    0.0327    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1187    0.6102    0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -1.4180    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -1.9902    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -2.3085   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -0.2966    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    0.7693   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    1.4585    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.0234    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -1.0886   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.4801   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.5578   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.0009   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.2616    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -1.1481    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.1061    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    1.5712    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.5056   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    0.0233    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    1.6034    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -3.1685    0.0687 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
  9 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  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
Download

3D SDF for NP0001103 (N6-Acetyl-L-lysine)


  Mrv1652311141918292D          

 13 12  0  0  1  0            999 V2000
   -2.5047    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    1.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7902   -1.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2192   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -1.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  6  1  0  0  0  0
 13  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9  1  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001103

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
DTERQYGMUDWYAZ-ZETCQYMHSA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.288899867682026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-3.153974962346684

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.009273158088497

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.431122734632985

> <JCHEM_PKA_STRONGEST_BASIC>
9.526531386952614

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
47.2533

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-acetyllysine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001103 (N6-Acetyl-L-lysine)

HMDB0000206
     RDKit          3D
N6-Acetyl-L-lysine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.7961    0.5208    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.1055   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746   -0.5665   -1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4511   -0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    0.0204   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    0.4796   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -0.0499    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.4552    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    0.0327    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1187    0.6102    0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -1.4180    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609   -1.9902    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -2.3085   -0.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750   -0.2966    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    0.7693   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    1.4585    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.0234    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -1.0886   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.4801   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.5578   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.0009   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.2616    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -1.1481    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.1061    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    1.5712    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    0.5056   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175    0.0233    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    1.6034    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -3.1685    0.0687 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
  9 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  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  6
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
Download

PDB for NP0001103 (N6-Acetyl-L-lysine)

HEADER    PROTEIN                                 14-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-NOV-19         0                                  
HETATM    1  C   UNK     0      -4.675   0.415   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.675   1.955   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.342  -0.355   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.342  -1.894   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.993  -0.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.008   0.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.659   0.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.674  -0.355   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.009  -0.355   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.660  -0.355   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.660  -1.894   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.994   0.415   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.327   0.415   0.000  0.00  0.00           N+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1    4    6                                                  
CONECT    4    3                                                            
CONECT    5   13    7                                                       
CONECT    6    3    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    1                                                            
CONECT   10   11   12   13                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for NP0001103 (N6-Acetyl-L-lysine)

COMPND    HMDB0000206
HETATM    1  C1  UNL     1       4.796   0.521   0.428  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.696   0.106  -0.468  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.975  -0.567  -1.481  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.355   0.451  -0.203  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.324   0.020  -1.109  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.050   0.480  -0.669  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.417  -0.050   0.681  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.787   0.455   1.041  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.862   0.033   0.076  1.00  0.00           C  
HETATM   10  N2  UNL     1      -4.119   0.610   0.583  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.069  -1.418   0.006  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.161  -1.990   0.346  1.00  0.00           O  
HETATM   13  O3  UNL     1      -2.080  -2.308  -0.443  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.075  -0.297   1.126  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.667   0.769  -0.244  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.526   1.458   0.962  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.143   1.023   0.665  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.323  -1.089  -1.123  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.522   0.480  -2.086  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.143   1.558  -0.787  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.756  -0.001  -1.404  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.304   0.262   1.473  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.369  -1.148   0.640  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.104   0.106   2.059  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.778   1.571   1.034  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.655   0.506  -0.907  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.418   0.023   1.382  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.003   1.603   0.852  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.937  -3.168   0.069  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   11   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END
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SMILES for NP0001103 (N6-Acetyl-L-lysine)

CC(=O)NCCCC[C@H](N)C(O)=O
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INCHI for NP0001103 (N6-Acetyl-L-lysine)

InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
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Synonyms
ValueSource
(2S)-6-(Acetylamino)-2-aminohexanoic acidChEBI
N(6)-ACETYLLYSINEChEBI
N(zeta)-AcetyllysineChEBI
N-epsilon-Acetyl-L-lysineChEBI
N-Epsilon-AcetyllysineChEBI
N(epsilon)-Acetyl-L-lysineChEBI
N(zeta)-Acetyl-L-lysineChEBI
(2S)-6-(Acetylamino)-2-aminohexanoateGenerator
N(Z)-AcetyllysineGenerator
N(Ζ)-acetyllysineGenerator
N(Z)-Acetyl-L-lysineGenerator
N(Ζ)-acetyl-L-lysineGenerator
e-Acetyl-L-lysineHMDB
e-N-Acetyl-L-lysineHMDB
e-N-AcetyllysineHMDB
epsilon-Acetyl-L-lysineHMDB
epsilon-N-Acetyl-L-lysineHMDB
epsilon-N-AcetyllysineHMDB
L-e-N-AcetyllysineHMDB
L-epsilon-N-AcetyllysineHMDB
N-e-Acetyl-L-lysineHMDB
N-e-AcetyllysineHMDB
N6-AcetyllysineHMDB
Ne-acetyl-L-lysineHMDB
Ne-acetyllysineHMDB
Omega-N-acetyl-L-lysineHMDB
W-N-Acetyl-L-lysineHMDB
N(6)-AcetyllsineHMDB
Omega-acetyllsineHMDB
(2S)-6-Acetamido-2-aminohexanoic acidHMDB
6-Acetamido-2-aminohexanoic acidHMDB
L-Ε-N-acetyllysineHMDB
Nepsilon-acetyl-L-lysineHMDB
Nepsilon-acetyllysineHMDB
Nε-acetyl-L-lysineHMDB
Nε-acetyllysineHMDB
Ε-acetyl-L-lysineHMDB
Ε-N-acetyl-L-lysineHMDB
Ε-N-acetyllysineHMDB
Ω-N-acetyl-L-lysineHMDB
N6-Acetyl-L-lysineChEBI
Chemical FormulaC8H16N2O3
Average Mass188.2242 Da
Monoisotopic Mass188.11609 Da
IUPAC Name(2S)-2-amino-6-acetamidohexanoic acid
Traditional NameN6-acetyllysine
CAS Registry Number692-04-6
SMILES
CC(=O)NCCCC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChI KeyDTERQYGMUDWYAZ-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
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Mus musculusLOTUS Database
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point250 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8346 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility17.5 g/LALOGPS
logP-2.6ALOGPS
logP-3.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.25 m³·mol⁻¹ChemAxon
Polarizability20.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000206
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000476
KNApSAcK IDNot Available
Chemspider ID83801
KEGG Compound IDC02727
BioCyc IDCPD-567
BiGG IDNot Available
Wikipedia LinkAcetyllysine
METLIN ID5216
PubChem Compound92832
PDB IDNot Available
ChEBI ID17752
Good Scents IDrw1266461
References
General References
  1. Jacobson RH, Ladurner AG, King DS, Tjian R: Structure and function of a human TAFII250 double bromodomain module. Science. 2000 May 26;288(5470):1422-5. [PubMed:10827952 ]