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:

Spermidine image

View large 3D structure

Molecular Formula: C7 H19 N3

Natural Isotopic Abundance Mass: 145.2458600000

Mono-Isotopic Molecular Masses:

  • C12N14: 145.157897625
  • C13N14: 152.18138149
  • C12N15: 148.149002305
  • C13N15: 155.1724861697

InChI String: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2

isomeric and canonical SMILES: C(CCNCCCN)CN


PubChem Substance (SID):   85164951   173341   3609
PubChem Compound (CID):   1102
KEGG: Compound ID   C00315
CAS Registry IDs:   124-20-9
PDB Chemical Component   SPD
Miscellaneous Databases and IDs:   CHEBI 16610   EINECS 204-689-0   Beilstein Handbook Reference 4-04-00-01300

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,