Marvin  05281314072D          

 17 17  0  0  1  0            999 V2000
   10.6035   -6.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0325   -6.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0325   -5.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181   -6.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7469   -6.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1759   -6.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1759   -7.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4614   -6.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8903   -6.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4614   -5.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1759   -4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181   -7.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6048   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6048   -4.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8903   -3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8903   -5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1759   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  1  1  6  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
> <ID>
CHEBI:73807

> <NAME>
Ala-Phe

> <DEFINITION>
A dipeptide formed from L-alanyl and L-phenylalanine residues.

> <STAR>
3

> <SYNONYM>
L-Ala-L-Phe; alanylphenylalanine; AF

> <IUPAC_NAME>
L-alanyl-L-phenylalanine

> <FORMULA>
C12H16N2O3

> <MASS>
236.26700

> <MONOISOTOPIC_MASS>
236.11609

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1

> <INCHIKEY>
OMNVYXHOSHNURL-WPRPVWTQSA-N

> <CAS_REGISTRY_NUMBER>
3061-90-3

> <REAXYS_REGISTRY_NUMBER>
2381598

> <CHEMIDPLUS>
3061-90-3

$$$$