Marvin  05291315452D          

 20 20  0  0  1  0            999 V2000
   10.3835   -7.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3835   -6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981   -6.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8126   -6.5657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8126   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415   -6.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -6.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9545   -6.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -5.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -5.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -4.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -5.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9560   -7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9560   -8.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415   -7.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2415   -9.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5270   -8.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 14  2  0  0  0  0
  5 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 15 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <ID>
CHEBI:73830

> <NAME>
Asp-Phe

> <DEFINITION>
A dipeptide formed from L-α-aspartyl and L-phenylalanine residues. It is obtained after the hydrolysis of aspartame in intestinal lumen.

> <STAR>
3

> <SYNONYM>
L-Aspartyl-L-phenylalanine; L-Asp-L-Phe; L-alpha-Asp-L-Phe; DF; Demethylaspartame; aspartylphenylalanine; Aspartyl-phenylalanine; alpha-aspartylphenylalanine

> <IUPAC_NAME>
L-alpha-aspartyl-L-phenylalanine

> <FORMULA>
C13H16N2O5

> <MASS>
280.27650

> <MONOISOTOPIC_MASS>
280.10592

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1

> <INCHIKEY>
YZQCXOFQZKCETR-UWVGGRQHSA-N

> <CAS_REGISTRY_NUMBER>
13433-09-5

> <REAXYS_REGISTRY_NUMBER>
2817528

> <CHEMIDPLUS>
13433-09-5

> <PUBMED_CITATION>
22200573; 23218487

$$$$