Showing metabocard for N-Acetylhistamine (MMDBc0000462)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:38:19 UTC
Update Date2024-10-10 23:49:56 UTC
Metabolite IDMMDBc0000462
Metabolite Identification
Common NameN-Acetylhistamine
DescriptionN-Acetylhistamine, also known as AHN, belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. N-Acetylhistamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on N-Acetylhistamine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92531e4b90>


  Mrv1652303102016512D          

 11 11  0  0  0  0            999 V2000
   -2.6776   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -3.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92531e4b90>

HMDB0013253
     RDKit          3D
N-Acetylhistamine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0348    1.6133   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    0.2565   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.6486   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.0114    0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.3483    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -1.4557    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -0.5287    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.8083   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.2541   -1.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.2022   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    0.7330    0.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.8295   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    2.3394   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.6123    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.7415    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.0368    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.5872   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -2.5310    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -1.3200    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.7823   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    2.2080   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    1.2683    1.2489 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
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f92531e4b90>


  Mrv1652303102016512D          

 11 11  0  0  0  0            999 V2000
   -2.6776   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -3.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -3.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000462

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)NCCC1=CN=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)

> <INCHI_KEY>
XJWPISBUKWZALE-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O

> <MOLECULAR_WEIGHT>
153.1817

> <EXACT_MASS>
153.090211989

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.235722701414907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(1H-imidazol-5-yl)ethyl]acetamide

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-1.220648305333333

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.02849282228759

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938051444680585

> <JCHEM_PKA_STRONGEST_BASIC>
6.75003375449602

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
41.6729

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylhistamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92531e4b90>

HMDB0013253
     RDKit          3D
N-Acetylhistamine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0348    1.6133   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    0.2565   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -0.6486   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -0.0114    0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222   -1.3483    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -1.4557    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -0.5287    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -0.8083   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.2541   -1.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.2022   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    0.7330    0.4456 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    1.8295   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    2.3394   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.6123    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.7415    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -2.0368    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.5872   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -2.5310    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -1.3200    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.7823   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151    2.2080   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    1.2683    1.2489 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
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
M  END
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PDB for #<Metabolite:0x00007f92531e4b90>

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -4.998  -3.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.664  -4.112   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.664  -5.652   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.331  -3.342   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.997  -4.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.337  -3.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.670  -4.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.077  -3.486   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.108  -4.630   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.338  -5.964   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.831  -5.643   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f92531e4b90>

COMPND    HMDB0013253
HETATM    1  C1  UNL     1       3.035   1.613  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.460   0.256  -0.303  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.106  -0.649  -0.884  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.180  -0.011   0.233  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.622  -1.348   0.101  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.745  -1.456   0.726  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.713  -0.529   0.102  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.523  -0.808  -1.004  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.288   0.254  -1.307  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.976   1.202  -0.410  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.023   0.733   0.446  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.650   1.830  -1.074  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.201   2.339  -0.042  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.666   1.612   0.755  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.667   0.742   0.706  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.354  -2.037   0.560  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.583  -1.587  -0.967  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.055  -2.531   0.592  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.700  -1.320   1.832  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.489  -1.782  -1.509  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.415   2.208  -0.362  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.595   1.268   1.249  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    8   11
CONECT    8    9   20
CONECT    9   10   10
CONECT   10   11   21
CONECT   11   22
END
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SMILES for #<Metabolite:0x00007f92531e4b90>

CC(=O)NCCC1=CN=CN1
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INCHI for #<Metabolite:0x00007f92531e4b90>

InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
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Synonyms
ValueSource
4-(2-Acetamidoethyl)imidazoleChEBI
4-(2-Acetylaminoethyl)imidazoleChEBI
4-(beta-Acetylaminoethyl)imidazoleChEBI
alpha-N-AcetylhistamineChEBI
N-[2-(1H-IMIDAZOL-4-yl)ethyl]acetamideChEBI
Nalpha-acetylhistamineChEBI
Nomega-acetylhistamineChEBI
Omega-N-acetylhistamineChEBI
4-(b-Acetylaminoethyl)imidazoleGenerator
4-(Β-acetylaminoethyl)imidazoleGenerator
a-N-AcetylhistamineGenerator
Α-N-acetylhistamineGenerator
Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)- (9ci)HMDB
Acetamide, N-(2-imidazol-4-ylethyl)- (8ci)HMDB
Acetamide, {n-[2-(1H-imidazol-4-yl)ethyl]-}HMDB
AcetylhistamineHMDB
AHNHMDB
Imidazole C-4(5) deriv. 1HMDB
N'-acetylhistamineHMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamideHMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (acd/name 4.0)HMDB
N-(2-(Imidazol-4-yl)ethyl)acetamideHMDB
N-(2-Imidazol-4-ylethyl)-acetamideHMDB
N-.Omega.-acetylhistamineHMDB
N-Omega-acetyl-histamineHMDB
N-Omega-acetylhistamineHMDB
N-[2-(1H-Imidazol-4-yl)ethyl]-acetamideHMDB
N-[2-(3H-Imidazol-4-yl)ethyl]acetamideHMDB
N-AcetylhistamineKEGG
Molecular FormulaC7H11N3O
Average Mass153.1817
Monoisotopic Mass153.090211989
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]acetamide
Traditional NameN-acetylhistamine
CAS Registry NumberNot Available
SMILES
CC(=O)NCCC1=CN=CN1
InChI Identifier
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
InChI KeyXJWPISBUKWZALE-UHFFFAOYSA-N