Marvin  06061211592D          

 11 11  0  0  1  0            999 V2000
    7.5976   -4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120   -3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0265   -4.0582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5976   -4.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0265   -4.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -3.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -4.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -5.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409   -2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4553   -4.0581    0.0000 H   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  1  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:27676

> <NAME>
L-histidinal

> <DEFINITION>
An amino aldehyde obtained by partial reduction of the carboxy group of L-histidine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:64805; CHEBI:6239; CHEBI:21323

> <SYNONYM>
L-Histidinaldehyde; Histidinaldehyde; Histidinal

> <IUPAC_NAME>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanal

> <FORMULA>
C6H9N3O

> <MASS>
139.15520

> <MONOISOTOPIC_MASS>
139.07456

> <CHARGE>
0

> <SMILES>
[H]C(=O)[C@@H](N)Cc1c[nH]cn1

> <INCHI>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1

> <INCHIKEY>
VYOIELONWKIZJS-YFKPBYRVSA-N

> <CAS_REGISTRY_NUMBER>
23784-15-8

> <CHEMIDPLUS>
23784-15-8

> <KEGG_COMPOUND_ACCESSION>
C01929

> <KNAPSACK_ACCESSION>
C00007495

> <METACYC_ACCESSION>
HISTIDINAL

> <PDBECHEM_ACCESSION>
HSO

> <PUBMED_CITATION>
10353847; 11206374; 11842181; 13271396; 13271397; 3894023; 8037463; 8188630

$$$$