BMRB

Biological Magnetic Resonance Data Bank


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

Creatinine

Graphical representations:

Creatinine image

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
2-amino-1-methyl-5H-imidazol-4-one

PubChem Substance (SID):   85164981   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.