Marvin  05101310222D          

 25 24  0  0  1  0            999 V2000
    8.3793   -8.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793   -8.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649   -7.6017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0938   -7.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505   -8.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6649   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5227   -7.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5227   -6.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082   -8.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2371   -8.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082   -8.8393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6660   -8.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6660   -8.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516   -7.6017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3803   -7.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793   -6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3793   -5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938   -6.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516   -6.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5228   -9.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0937   -9.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6660   -5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805   -5.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6660   -6.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516   -5.1267    0.0000 N   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
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 14 10  1  1  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  6  0  0  0
 21 11  1  0  0  0  0
 24 22  1  0  0  0  0
 23 22  2  0  0  0  0
 25 22  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <ID>
CHEBI:73574

> <NAME>
Leu-Thr-Gln

> <DEFINITION>
A tripeptide composed of L-leucine, L-threonine and L-glutamine joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
LTQ; L-T-Q; L-Leu-L-Thr-L-Gln

> <IUPAC_NAME>
L-leucyl-L-threonyl-L-glutamine

> <FORMULA>
C15H28N4O6

> <MASS>
360.40600

> <MONOISOTOPIC_MASS>
360.20088

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C15H28N4O6/c1-7(2)6-9(16)13(22)19-12(8(3)20)14(23)18-10(15(24)25)4-5-11(17)21/h7-10,12,20H,4-6,16H2,1-3H3,(H2,17,21)(H,18,23)(H,19,22)(H,24,25)/t8-,9+,10+,12+/m1/s1

> <INCHIKEY>
LCNASHSOFMRYFO-WDCWCFNPSA-N

$$$$