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Showing NP-Card for N-Acetyl-histidine (NP0002863)

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Record Information
Version1.0
Created at2020-11-23 19:42:17 UTC
Updated at2021-08-19 23:59:29 UTC
NP-MRD IDNP0002863
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Acetyl-histidine
Provided ByBMRBBMRB logo
DescriptionN-Acetylhistidine, also known as N-alpha-L-histidine or N-hydroxy-aabp, belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-Acetylhistidine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. N-Acetyl-histidine is found in Apis cerana and Trypanosoma brucei. It was first documented in 1966 (PMID: 5949241). Based on a literature review a significant number of articles have been published on N-Acetylhistidine (PMID: 17984079) (PMID: 32033212) (PMID: 26800898) (PMID: 7357028).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002863 (N-Acetyl-histidine)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.2851    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    3.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    1.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -3.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -0.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    4.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.9227    0.0000 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  1
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  1
  6 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
M  END
Download

3D MOL for NP0002863 (N-Acetyl-histidine)

NP0002863
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.5478    2.1184    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.7907    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.2548    1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.1583   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.1281   -0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4803   -1.0431    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -0.1158    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.1745    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    1.0486    0.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    1.2985   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.5858   -0.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -2.0901   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -1.7694   -0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -3.3875    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.7743    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    1.9229    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    2.6064   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    0.6131   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.5498   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.7857    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -2.0623    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.2272    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    1.4419    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    1.9538   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -3.5830    1.1724 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  6
  6 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 14 25  1  0
M  END
Download

3D SDF for NP0002863 (N-Acetyl-histidine)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.2851    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    3.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917   -1.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    1.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181   -1.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7477    0.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -3.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -0.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    4.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4512   -3.9227    0.0000 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  1
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  1
  6 21  1  0
  8 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
M  END
> <DATABASE_ID>
NP0002863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@@H](CC1=CNC=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
KBOJOGQFRVVWBH-ZETCQYMHSA-N

> <FORMULA>
C8H11N3O3

> <MOLECULAR_WEIGHT>
197.194

> <EXACT_MASS>
197.080041226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.818443361938435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-2.4723116491473176

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.008634104959125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.525509458774198

> <JCHEM_PKA_STRONGEST_BASIC>
6.5517717993458024

> <JCHEM_POLAR_SURFACE_AREA>
95.08000000000001

> <JCHEM_REFRACTIVITY>
46.9371

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002863 (N-Acetyl-histidine)

NP0002863
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.5478    2.1184    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    0.7907    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.2548    1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.1583   -0.7483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.1281   -0.4891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4803   -1.0431    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -0.1158    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.1745    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    1.0486    0.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    1.2985   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977    0.5858   -0.9242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -2.0901   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -1.7694   -0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -3.3875    0.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.7743    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416    1.9229    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    2.6064   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    0.6131   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.5498   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -0.7857    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430   -2.0623    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.2272    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    1.4419    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    1.9538   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -3.5830    1.1724 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  2  0
 12 14  1  0
 11  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  6
  6 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 14 25  1  0
M  END
Download

PDB for NP0002863 (N-Acetyl-histidine)

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0    8667.9238667.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.5908668.207   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.9238665.898   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8669.2568665.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.5928665.898   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8669.2568663.586   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8669.2568668.207   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8670.5928667.437   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8669.2568669.747   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    8664.0028668.361   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8662.7568667.455   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8663.2328665.991   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8664.7728665.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.2488667.455   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1   14                                                       
CONECT    3    1    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10   11   14                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10    2                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for NP0002863 (N-Acetyl-histidine)

COMPND    NP0002863
HETATM    1  C1  UNL     1      -2.548   2.118   0.069  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.903   0.791   0.257  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.075   0.255   1.385  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.144   0.158  -0.748  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.556  -1.128  -0.489  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.480  -1.043   0.584  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.579  -0.116   0.208  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.674   0.174   0.982  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.456   1.049   0.325  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.855   1.299  -0.843  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.698   0.586  -0.924  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.636  -2.090  -0.097  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.842  -1.769  -0.048  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.253  -3.388   0.219  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.335   2.774   0.936  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.642   1.923   0.013  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.188   2.606  -0.859  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.009   0.613  -1.669  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.118  -1.550  -1.431  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.060  -0.786   1.573  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.943  -2.062   0.732  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.890  -0.227   1.969  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.359   1.442   0.684  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.197   1.954  -1.624  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.942  -3.583   1.172  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18
CONECT    5    6   12   19
CONECT    6    7   20   21
CONECT    7    8    8   11
CONECT    8    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   12   13   13   14
CONECT   14   25
END
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SMILES for NP0002863 (N-Acetyl-histidine)

CC(=O)N[C@@H](CC1=CNC=N1)C(O)=O
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INCHI for NP0002863 (N-Acetyl-histidine)

InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
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Synonyms
ValueSource
N-Acetyl histidineChEBI
N-alpha-L-HistidineChEBI
N-Hydroxy-aabpChEBI
N-a-L-HistidineGenerator
N-Α-L-histidineGenerator
N-Acetylhistidine, (DL)-isomerHMDB
N-Acetylhistidine monohydrateHMDB
(2S)-2-Acetamido-3-(1H-imidazol-5-yl)propanoic acidHMDB
(2S)-2-Acetamido-3-(1H-imidazol-5-yl)propionic acidHMDB
(S)-2-Acetamido-3-(1H-imidazol-4-yl)propanoicacidHMDB
N-Acetyl-L-histidineHMDB
N-alpha-Acetyl-L-histidineHMDB
N-Α-acetyl-L-histidineHMDB
N2-AcetylhistidineHMDB
Nalpha-acetyl-L-histidineHMDB
Nalpha-acetylhistidineHMDB
Nα-acetyl-L-histidineHMDB
Nα-acetylhistidineHMDB
alpha-N-Acetyl-L-histidineHMDB
Α-N-acetyl-L-histidineHMDB
N-AcetylhistidineChEBI
Chemical FormulaC8H11N3O3
Average Mass197.1940 Da
Monoisotopic Mass197.08004 Da
IUPAC Name(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid
Traditional Name(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)N[C@@H](CC1=CNC=N1)C(O)=O
InChI Identifier
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
InChI KeyKBOJOGQFRVVWBH-ZETCQYMHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHistidine and derivatives
Alternative Parents
Substituents
  • Histidine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Imidazolyl carboxylic acid derivative
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point620.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility11360 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.600 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP-0.34ALOGPS
logP-2.5ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)6.55ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.94 m³·mol⁻¹ChemAxon
Polarizability18.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032055
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008762
KNApSAcK IDNot Available
Chemspider ID68142
KEGG Compound IDC02997
BioCyc IDCPD-424
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75619
PDB IDNot Available
ChEBI ID16437
Good Scents IDrw1691611
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  3. Khan F, Moinuddin, Mir AR, Islam S, Alam K, Ali A: Immunochemical studies on HNE-modified HSA: Anti-HNE-HSA antibodies as a probe for HNE damaged albumin in SLE. Int J Biol Macromol. 2016 May;86:145-54. doi: 10.1016/j.ijbiomac.2016.01.053. Epub 2016 Jan 19. [PubMed:26800898 ]
  4. Kuroda Y, Ikoma T: N-acetylhistidine isolated from frog heart. Science. 1966 May 27;152(3726):1241-2. doi: 10.1126/science.152.3726.1241. [PubMed:5949241 ]
  5. Endo Y: In vivo deacetylation of N-acetyl amino acids by kidney acylases in mice and rats. A possible role of acylase system in mammalian kidneys. Biochim Biophys Acta. 1980 Feb 21;628(1):13-8. doi: 10.1016/0304-4165(80)90346-3. [PubMed:7357028 ]