BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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5-Methoxy-DL-tryptophan

Graphical representations:

5-Methoxy-DL-tryptophan image

Molecular Formula: C12 H14 N2 O3

Natural Isotopic Abundance Mass: 234.25116

Mono-Isotopic Molecular Masses:

  • C12N14: 234.1004423261
  • C13N14: 246.1407003797
  • C12N15: 236.0945121125
  • C13N15: 248.1347701661

InCHi String: 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)

canonical and isomeric SMILES: COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

PUBCHEM iupac TRADITIONAL NAME
2-amino-3-(5-methoxy-1H-indol-3-yl)propionic acid

PUBCHEM iupac SYSTEMATIC NAME
2-azanyl-3-(5-methoxy-1H-indol-3-yl)propanoic acid

PubChem Substance (SID):   144080944   29300618   114917921
PubChem Compound (CID):   119802
KEGG: Compound ID   n/a
CAS Registry IDs:   28052-84-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 28052-84-8   MDL number MFCD00005650   Beilstein Registry Number 26781   EC Number 248-800-0   MMCD cq_17354   Sigma-Aldrich M4001_SIGMA   ChemSpider 106971   EINECS 248-800-0   NMRShiftDB 20209614   ChemIDplus 0028052848   NIST 2626330816

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.