Showing metabocard for 1-Methylhistamine (MMDBc0000557)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:40:28 UTC
Update Date2024-04-30 19:32:59 UTC
Metabolite IDMMDBc0000557
Metabolite Identification
Common Name1-Methylhistamine
Description1-Methylhistamine, also known as H137, belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic group. 1-Methylhistamine exists in all living organisms, ranging from bacteria to humans. Within humans, 1-methylhistamine participates in a number of enzymatic reactions. In particular, S-adenosylhomocysteine and 1-methylhistamine can be biosynthesized from S-adenosylmethionine and histamine; which is mediated by the enzyme histamine N-methyltransferase. In addition, 1-methylhistamine can be converted into methylimidazole acetaldehyde through its interaction with the enzyme amine oxidase [flavin-containing] a. In humans, 1-methylhistamine is involved in histidine metabolism. 1-Methylhistamine is a potentially toxic compound.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9251660ae0>


  Mrv1652305261923512D          

  9  9  0  0  0  0            999 V2000
    0.2425    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.2198    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9251660ae0>

HMDB0000898
     RDKit          3D
1-Methylhistamine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.1329   -0.6104   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.0808   -0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    0.2096    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    0.6833    1.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.6981    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    1.1532    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.0041    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -1.0270   -0.7647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    0.2166   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -1.2435    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.1859   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -1.1825   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.0843    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    1.5226   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.9855    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.3856    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.4046    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.7230   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.9417   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.0928   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9251660ae0>


  Mrv1652305261923512D          

  9  9  0  0  0  0            999 V2000
    0.2425    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    1.2198    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
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000557

> <DATABASE_NAME>
MIME

> <SMILES>
CN1C=NC(CCN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3

> <INCHI_KEY>
FHQDWPCFSJMNCT-UHFFFAOYSA-N

> <FORMULA>
C6H11N3

> <MOLECULAR_WEIGHT>
125.1716

> <EXACT_MASS>
125.095297367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.241604820217898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-0.47729507866666643

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.57278986154642

> <JCHEM_POLAR_SURFACE_AREA>
43.84

> <JCHEM_REFRACTIVITY>
36.56009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylhistamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9251660ae0>

HMDB0000898
     RDKit          3D
1-Methylhistamine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.1329   -0.6104   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001   -0.0808   -0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    0.2096    1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    0.6833    1.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.6981    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    1.1532    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.0041    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -1.0270   -0.7647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    0.2166   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -1.2435    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.1859   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -1.1825   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.0843    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    1.5226   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.9855    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680    0.3856    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -0.4046    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.7230   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6535   -1.9417   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    0.0928   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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PDB for #<Metabolite:0x00007f9251660ae0>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       0.453   0.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.206   0.495   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.453  -1.040   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.541   1.584   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.206  -1.040   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.884  -1.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.027   1.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.292  -2.157   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.116   2.277   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    6                                                  
CONECT    6    3    5                                                       
CONECT    7    4    9                                                       
CONECT    8    5                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x00007f9251660ae0>

COMPND    HMDB0000898
HETATM    1  C1  UNL     1       3.133  -0.610  -0.561  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.900  -0.081  -0.010  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.719   0.210   1.293  1.00  0.00           C  
HETATM    4  N2  UNL     1       0.460   0.683   1.470  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.170   0.698   0.281  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.569   1.153   0.067  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.547  -0.004   0.219  1.00  0.00           C  
HETATM    8  N3  UNL     1      -2.226  -1.027  -0.765  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.749   0.217  -0.629  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.606  -1.243   0.219  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.845   0.186  -0.811  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.904  -1.183  -1.481  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.456   0.084   2.063  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.623   1.523  -0.978  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.851   1.986   0.720  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.568   0.386   0.034  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.537  -0.405   1.242  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.605  -0.723  -1.700  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.653  -1.942  -0.531  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.576   0.093  -1.689  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    9
CONECT    3    4    4   13
CONECT    4    5
CONECT    5    6    9    9
CONECT    6    7   14   15
CONECT    7    8   16   17
CONECT    8   18   19
CONECT    9   20
END
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SMILES for #<Metabolite:0x00007f9251660ae0>

CN1C=NC(CCN)=C1
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INCHI for #<Metabolite:0x00007f9251660ae0>

InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
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Synonyms
ValueSource
1-Methyl-1H-imidazole-4-ethanamineChEBI
1-Methyl-4-(2-aminoethyl)imidazoleChEBI
3-MethylhistamineChEBI
4-(1-Aminoethyl)-1-methyl-1H-imidazoleChEBI
MethylhistamineChEBI
N-MethylhistamineChEBI
N(1)-MethylhistamineChEBI
Ntau-methylhistamineChEBI
tele-MethylhistamineChEBI
tele-Methylhistamine dihydrochlorideHMDB
1-Methyl-4-(beta-aminoethyl)imidazoleHMDB
1,4-MethylhistamineHMDB
N-tele MethylhistamineHMDB
1-Methyl-4-(b-aminoethyl)imidazoleHMDB
1-Methyl-4-histamineHMDB
2-(1-Methyl-1H-imidazol-4-yl)ethanamineHMDB
2-(1-Methyl-1H-imidazol-4-yl)ethylamineHMDB
4-(2-Aminoethyl)-1-methyl-imidazoleHMDB
4-(2-Aminoethyl)-1-methylimidazoleHMDB
H137HMDB
N( 1)-MethylhistamineHMDB
N(T)-MethylhistamineHMDB
N-tele-MethylhistamineHMDB
N-Telle-methylhistamineHMDB
N1-MethylhistamineHMDB
NT-MethylhistamineHMDB
Molecular FormulaC6H11N3
Average Mass125.1716
Monoisotopic Mass125.095297367
IUPAC Name2-(1-methyl-1H-imidazol-4-yl)ethan-1-amine
Traditional Namemethylhistamine
CAS Registry NumberNot Available
SMILES
CN1C=NC(CCN)=C1
InChI Identifier
InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3
InChI KeyFHQDWPCFSJMNCT-UHFFFAOYSA-N