Marvin  06260611052D          

 15 16  0  0  1  0            999 V2000
    0.0032   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -0.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.2625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4321   -1.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <ID>
CHEBI:27897

> <NAME>
tryptophan

> <DEFINITION>
An α-amino acid that is alanine bearing an indol-3-yl substituent at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:27163; CHEBI:9769

> <SYNONYM>
W; tryptophane; Tryptophan; Trp; triptofano; Htrp; beta-3-indolylalanine; alpha-amino-beta-3-indolepropionic acid; alpha-Amino-beta-(3-indolyl)-propionic acid; 2-amino-3-(1H-indol-3-yl)propanoic acid

> <IUPAC_NAME>
tryptophan

> <FORMULA>
C11H12N2O2

> <MASS>
204.22526

> <MONOISOTOPIC_MASS>
204.08988

> <CHARGE>
0

> <SMILES>
NC(Cc1c[nH]c2ccccc12)C(O)=O

> <INCHI>
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)

> <INCHIKEY>
QIVBCDIJIAJPQS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
86196

> <CAS_REGISTRY_NUMBER>
54-12-6

> <GMELIN_REGISTRY_NUMBER>
4532

> <REAXYS_REGISTRY_NUMBER>
86196

> <CHEMIDPLUS>
54-12-6

> <KEGG_COMPOUND_ACCESSION>
C00806

> <KNAPSACK_ACCESSION>
C00001396

> <LINCS_ACCESSION>
LSM-36836

> <NIST_CHEMISTRY_WEBBOOK>
54-12-6

> <WIKIPEDIA_ACCESSION>
Tryptophan

> <PUBMED_CITATION>
17439666; 22264337

$$$$