Marvin  03060623192D          

  8  8  0  0  0  0            999 V2000
    0.4196    0.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    0.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -0.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948   -0.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <ID>
CHEBI:18295

> <NAME>
histamine

> <DEFINITION>
A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43187; CHEBI:817; CHEBI:14401; CHEBI:24596

> <SYNONYM>
HISTAMINE; Histamine; 2-(4-Imidazolyl)ethylamine; 1H-Imidazole-4-ethanamine

> <IUPAC_NAME>
2-(1H-imidazol-4-yl)ethanamine

> <FORMULA>
C5H9N3

> <MASS>
111.14518

> <MONOISOTOPIC_MASS>
111.07965

> <CHARGE>
0

> <SMILES>
NCCc1c[nH]cn1

> <INCHI>
InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

> <INCHIKEY>
NTYJJOPFIAHURM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2012

> <CAS_REGISTRY_NUMBER>
51-45-6

> <GMELIN_REGISTRY_NUMBER>
2968

> <REAXYS_REGISTRY_NUMBER>
2012

> <CHEMIDPLUS>
51-45-6

> <KEGG_COMPOUND_ACCESSION>
C00388

> <KEGG_DRUG_ACCESSION>
D08040

> <KNAPSACK_ACCESSION>
C00001414

> <METACYC_ACCESSION>
HISTAMINE

> <NIST_CHEMISTRY_WEBBOOK>
51-45-6

> <PDBECHEM_ACCESSION>
HSM

> <WIKIPEDIA_ACCESSION>
Histamine

> <PUBMED_CITATION>
16399866; 19547708; 19843401; 22770225; 24101735

$$$$