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:


View large 3D structure

Molecular Formula: C3H8O

Natural Isotopic Abundance Mass: 60.09502

Mono-Isotopic Molecular Masses:

  • C12N14: 60.0575148789
  • C13N14: 63.0675793923
  • C12N15: 60.0575148789
  • C13N15: 63.0675793923

InChI string: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

PubChem Compound (CID): 1031
CAS Registry number: 71-23-8
Sigma-Aldrich: 279544_ALDRICH
ChemSpider: 11553255
MMDB: 47903.3
NMRShiftDB: 10008030
CambridgeSoft Corporation: 8071
EPA DSSTox: 1739
DrugBank: DB03175
KEGG Compound ID: C05979
ChemDB: 3969411
NIST Chemistry WebBook: 914403249
PDB Compound ID: POL

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,