Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Creatinine - Supplemental Proton Data

Graphical representations:

Creatinine - supplemental proton data image

View large 3D structure

Molecular Formula: C4 H7 N3 O

Natural Isotopic Abundance Mass: 113.1178800000

Mono-Isotopic Molecular Masses:

  • C12N14: 113.058911862
  • C13N14: 117.072331214
  • C12N15: 116.050016542
  • C13N15: 120.0634358932

InChI String: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

isomeric and canonical SMILES: CN1CC(=O)N=C1N

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

PubChem Substance (SID):   126596829   148940   4049
PubChem Compound (CID):   588
KEGG: Compound ID   C00791
CAS Registry IDs:   15231-31-9   45514-66-7   60-27-5   82016-55-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 16737   EINECS 200-466-7   NSC 13123

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,