Marvin  05221317012D          

 13 12  0  0  1  0            999 V2000
    8.6369   -5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228   -5.0522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3519   -5.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079   -5.4638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9237   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -5.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815   -4.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658   -5.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4948   -5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0650   -6.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3501   -6.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789   -6.7050    0.0000 O   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
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
M  END
> <ID>
CHEBI:73762

> <NAME>
Ala-Thr

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

> <STAR>
3

> <SYNONYM>
L-Ala-L-Thr; AT; alanylthrenone

> <IUPAC_NAME>
L-alanyl-L-threonine

> <FORMULA>
C7H14N2O4

> <MASS>
190.19710

> <MONOISOTOPIC_MASS>
190.09536

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1

> <INCHIKEY>
BUQICHWNXBIBOG-LMVFSUKVSA-N

> <REAXYS_REGISTRY_NUMBER>
7918913

> <METACYC_ACCESSION>
CPD-13397

> <PUBMED_CITATION>
23391688

$$$$