Marvin  12120711242D          

 16 17  0  0  0  0            999 V2000
    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
    0.7145    0.4125    0.0000 C   0  0  3  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
   -1.4991   -0.6674    0.0000 N   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
   -1.4991    0.6674    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
   -2.8045    0.0862    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
    1.4289    1.6500    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
    2.1434    0.4125    0.0000 O   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
   -2.9907    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  1  1  0  0  0  0
  3 13  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:28171

> <NAME>
5-hydroxytryptophan

> <DEFINITION>
A tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2081; CHEBI:20595

> <SYNONYM>
DL-5-hydroxytryptophan; DL-5-HTP; 5-hydroxytryptophan DL-form; 5-Hydroxytryptophan; 5-hydroxy-DL-tryptophan; 5-HTP; (+-)-5-hydroxytryptophan

> <IUPAC_NAME>
5-hydroxytryptophan; 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

> <FORMULA>
C11H12N2O3

> <MASS>
220.22466

> <MONOISOTOPIC_MASS>
220.08479

> <CHARGE>
0

> <SMILES>
NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O

> <INCHI>
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)

> <INCHIKEY>
LDCYZAJDBXYCGN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
88199

> <CAS_REGISTRY_NUMBER>
56-69-9

> <REAXYS_REGISTRY_NUMBER>
88199

> <CHEMIDPLUS>
56-69-9

> <KEGG_COMPOUND_ACCESSION>
C01017

> <KNAPSACK_ACCESSION>
C00001371

> <WIKIPEDIA_ACCESSION>
5-Hydroxytryptophan

> <PUBMED_CITATION>
14563478; 15617538

$$$$