ChEBI


 15 15  0  0  0  0  0  0  0  0  1 V2000
   17.1490   -8.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971   -9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1490   -7.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8453   -8.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9971  -10.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6935   -9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5417   -8.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6935  -10.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5417  -11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899   -9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899  -10.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3008   -9.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1489  -11.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3007  -10.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1489  -12.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12  1  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <ID>
CHEBI:16259

> <NAME>
N-acetyl-L-phenylalanine

> <DEFINITION>
The N-acetyl derivative of L-phenylalanine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:21558; CHEBI:12464; CHEBI:7155

> <SYNONYM>
N-Acetylphenylalanine; N-Acetyl-L-phenylalanine; L-N-Acetylphenylalanine; Acetylphenylalanine; Acetyl-L-phenylalanine

> <IUPAC_NAME>
N-acetyl-L-phenylalanine; (2S)-2-(acetylamino)-3-phenylpropanoic acid

> <FORMULA>
C11H13NO3

> <MASS>
207.22586

> <MONOISOTOPIC_MASS>
207.08954

> <CHARGE>
0

> <SMILES>
CC(=O)N[C@@H](Cc1ccccc1)C(O)=O

> <INCHI>
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

> <INCHIKEY>
CBQJSKKFNMDLON-JTQLQIEISA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2213853

> <CAS_REGISTRY_NUMBER>
2018-61-3

> <REAXYS_REGISTRY_NUMBER>
2213853

> <CHEMIDPLUS>
2018-61-3

> <KEGG_COMPOUND_ACCESSION>
C03519

> <METACYC_ACCESSION>
CPD-439

> <PUBMED_CITATION>
22770225

$$$$