ChEBI


 14 14  0  0  0  0  0  0  0  0  1 V2000
   17.1724   -7.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724   -5.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0206   -7.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8687   -7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0206   -9.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7167   -7.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517   -7.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6705   -8.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527   -9.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7175   -9.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3242   -7.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724   -9.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3242   -9.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724  -11.1024    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <ID>
CHEBI:16437

> <NAME>
N-acetyl-L-histidine

> <DEFINITION>
A  histidine derivative that is L-histidine having an acetyl substituent on the α-nitrogen.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12462; CHEBI:7153; CHEBI:21554

> <SYNONYM>
N-Hydroxy-aabp; N-alpha-L-histidine; N-Acetylhistidine; N-Acetyl-L-histidine; N-acetyl histidine

> <IUPAC_NAME>
N(2)-acetyl-L-histidine

> <FORMULA>
C8H11N3O3

> <MASS>
197.19136

> <MONOISOTOPIC_MASS>
197.08004

> <CHARGE>
0

> <SMILES>
CC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O

> <INCHI>
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

> <INCHIKEY>
KBOJOGQFRVVWBH-ZETCQYMHSA-N

> <CAS_REGISTRY_NUMBER>
2497-02-1

> <REAXYS_REGISTRY_NUMBER>
748618

> <CHEMIDPLUS>
2497-02-1

> <KEGG_COMPOUND_ACCESSION>
C02997

> <METACYC_ACCESSION>
CPD-424

> <PUBMED_CITATION>
26800898; 5949241; 7357028; 9084403; 9770642

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