Marvin  05021315082D          

 29 30  0  0  1  0            999 V2000
    8.8987   -7.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987   -8.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -7.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6132   -7.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -7.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -6.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698   -5.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0422   -7.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3276   -8.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -7.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0422   -6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7566   -7.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1778   -7.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4673   -7.4837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1778   -8.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8886   -7.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4673   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -5.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -5.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1817   -6.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4876   -5.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9355   -6.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2681   -5.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0750   -5.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7161   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3300   -4.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9709   -4.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7780   -3.8564    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  4  1  6  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 15 13  1  1  0  0  0
 15 18  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 18 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <ID>
CHEBI:73490

> <NAME>
Glu-Ala-Trp

> <DEFINITION>
A tripeptide composed of L-glutamic acid, L-alanine and L-tryptophan joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
L-Glu-L-Ala-L-Trp; EAW; E-A-W

> <IUPAC_NAME>
L-alpha-glutamyl-L-alanyl-L-tryptophan

> <FORMULA>
C19H24N4O6

> <MASS>
404.41710

> <MONOISOTOPIC_MASS>
404.16958

> <CHARGE>
0

> <SMILES>
C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

> <INCHI>
InChI=1S/C19H24N4O6/c1-10(22-18(27)13(20)6-7-16(24)25)17(26)23-15(19(28)29)8-11-9-21-14-5-3-2-4-12(11)14/h2-5,9-10,13,15,21H,6-8,20H2,1H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/t10-,13-,15-/m0/s1

> <INCHIKEY>
RSUVOPBMWMTVDI-XEGUGMAKSA-N

$$$$