Marvin  12120712002D          

 18 19  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551    1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  1  2  1  6  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  4  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  3  2  0  0  0  0
 12  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <ID>
CHEBI:16734

> <NAME>
N-acetyl-D-tryptophan

> <DEFINITION>
The N-acetyl derivative of D-tryptophan.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7146; CHEBI:12460; CHEBI:21543

> <SYNONYM>
N-Acetyl-D-tryptophan

> <IUPAC_NAME>
N-acetyl-D-tryptophan; (2R)-2-acetamido-3-(1H-indol-3-yl)propanoic acid

> <FORMULA>
C13H14N2O3

> <MASS>
246.26194

> <MONOISOTOPIC_MASS>
246.10044

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1

> <INCHIKEY>
DZTHIGRZJZPRDV-GFCCVEGCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
89477

> <CAS_REGISTRY_NUMBER>
2280-01-5

> <CHEMIDPLUS>
2280-01-5

> <KEGG_COMPOUND_ACCESSION>
C03137

$$$$