Marvin  05131315352D          

 17 17  0  0  1  0            999 V2000
    9.6174   -8.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174   -9.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029   -8.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3318   -8.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -8.9608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9029   -7.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608   -8.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608   -7.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463   -8.9608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4752   -8.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0463   -9.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -7.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1884   -6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -7.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -7.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739   -6.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  9  4  1  6  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <ID>
CHEBI:73630

> <NAME>
Phe-Ala

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

> <STAR>
3

> <SYNONYM>
phenylalanylalanine; L-Phe-L-Ala; FA; F-A

> <IUPAC_NAME>
L-phenylalanyl-L-alanine

> <FORMULA>
C12H16N2O3

> <MASS>
236.26700

> <MONOISOTOPIC_MASS>
236.11609

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)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>
MIDZLCFIAINOQN-WPRPVWTQSA-N

> <CAS_REGISTRY_NUMBER>
3918-87-4

> <REAXYS_REGISTRY_NUMBER>
2220413

> <CHEMIDPLUS>
3918-87-4

$$$$