Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

Tryptamine image

View large 3D structure

Molecular Formula: C10 H12 N2

Natural Isotopic Abundance Mass: 160.2156800000

Mono-Isotopic Molecular Masses:

  • C12N14: 160.100048396
  • C13N14: 170.133596774
  • C12N15: 162.094118182
  • C13N15: 172.12766656

InChI String: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

isomeric and canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CCN

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85165023   148980   3688
PubChem Compound (CID):   1150
KEGG: Compound ID   C00398
CAS Registry IDs:   343-94-2   34685-69-3   61-54-1
PDB Chemical Component   TSS
Miscellaneous Databases and IDs:   CHEBI 16765   EINECS 200-510-5   Beilstein Handbook Reference 5-22-10-00045

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,