Marvin  09191314282D          

 17 18  0  0  1  0            999 V2000
   10.1528   -6.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2046   -4.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8456   -4.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6948   -6.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810   -8.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429   -5.8220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3358   -5.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4384   -7.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3977   -5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8674   -7.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2963   -7.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0808   -6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2963   -7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5659   -7.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5818   -6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8674   -7.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5818   -8.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  6  4  1  1  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <ID>
CHEBI:74049

> <NAME>
5-methoxytryptophan

> <DEFINITION>
An L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5.

> <STAR>
3

> <IUPAC_NAME>
5-methoxy-L-tryptophan

> <FORMULA>
C12H14N2O3

> <MASS>
234.25120

> <MONOISOTOPIC_MASS>
234.10044

> <CHARGE>
0

> <SMILES>
COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1

> <INCHI>
InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHIKEY>
KVNPSKDDJARYKK-JTQLQIEISA-N

> <CAS_REGISTRY_NUMBER>
2504-22-5

> <CHEMIDPLUS>
2504-22-5

> <PUBMED_CITATION>
22851770; 3919158; 6169801; 6945393

$$$$