Marvin  07280814342D          

 11 11  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  0  0  0  0
  4  1  2  0  0  0  0
  8  4  1  0  0  0  0
  3  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <ID>
CHEBI:27570

> <NAME>
histidine

> <DEFINITION>
An α-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:24598; CHEBI:43118; CHEBI:5733

> <SYNONYM>
Histidine; histidina; Histidin; DL-Histidine; alpha-Amino-1H-imidazole-4-propionic acid

> <IUPAC_NAME>
histidine; 2-amino-3-(1H-imidazol-4-yl)propanoic acid

> <FORMULA>
C6H9N3O2

> <MASS>
155.15468

> <MONOISOTOPIC_MASS>
155.06948

> <CHARGE>
0

> <SMILES>
NC(Cc1c[nH]cn1)C(O)=O

> <INCHI>
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)

> <INCHIKEY>
HNDVDQJCIGZPNO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
84087

> <CAS_REGISTRY_NUMBER>
4998-57-6

> <GMELIN_REGISTRY_NUMBER>
3656

> <REAXYS_REGISTRY_NUMBER>
84087

> <CHEMIDPLUS>
4998-57-6

> <KEGG_COMPOUND_ACCESSION>
C00768

> <KNAPSACK_ACCESSION>
C00001363

> <WIKIPEDIA_ACCESSION>
Histidine

> <PUBMED_CITATION>
17190852; 22264337; 22770225; 29286160

$$$$