Marvin  05101311372D          

 21 20  0  0  1  0            999 V2000
    8.6220   -8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6220   -9.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -7.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3365   -7.7739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -8.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -6.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7654   -6.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0509   -8.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4799   -8.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0509   -9.0115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9088   -8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9088   -9.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1944   -7.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6232   -7.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1944   -6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7655   -9.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364   -9.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -6.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -5.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -6.9490    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
 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
 14 16  1  0  0  0  0
 11 17  1  6  0  0  0
 18 11  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <ID>
CHEBI:73572

> <NAME>
Leu-Thr-Ala

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

> <STAR>
3

> <SYNONYM>
LTA; L-T-A; L-Leu-L-Thr-L-Ala

> <IUPAC_NAME>
L-leucyl-L-threonyl-L-alanine

> <FORMULA>
C13H25N3O5

> <MASS>
303.35470

> <MONOISOTOPIC_MASS>
303.17942

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H25N3O5/c1-6(2)5-9(14)11(18)16-10(8(4)17)12(19)15-7(3)13(20)21/h6-10,17H,5,14H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/t7-,8+,9-,10-/m0/s1

> <INCHIKEY>
ZJZNLRVCZWUONM-JXUBOQSCSA-N

$$$$