Marvin  07311309582D          

 14 13  0  0  1  0            999 V2000
   10.3546   -5.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546   -6.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -5.5151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0690   -5.5151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9256   -5.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401   -4.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978   -5.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978   -4.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7833   -5.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2122   -5.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9256   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7833   -6.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545   -4.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4979   -7.1654    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  6  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <ID>
CHEBI:75021

> <NAME>
Val-Ser

> <DEFINITION>
A dipeptide formed from L-valine and L-serine residues.

> <STAR>
3

> <SYNONYM>
VS; L-Val-L-Ser

> <IUPAC_NAME>
L-valyl-L-serine

> <FORMULA>
C8H16N2O4

> <MASS>
204.22360

> <MONOISOTOPIC_MASS>
204.11101

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1

> <INCHIKEY>
STTYIMSDIYISRG-WDSKDSINSA-N

> <CAS_REGISTRY_NUMBER>
13588-94-8

> <REAXYS_REGISTRY_NUMBER>
2723820

> <CHEMIDPLUS>
13588-94-8

$$$$