BMRB

Biological Magnetic Resonance Data Bank


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

Allantoin

Graphical representations:

Allantoin image

Molecular Formula: C4 H6 N4 O3

Natural Isotopic Abundance Mass: 158.11544

Mono-Isotopic Molecular Masses:

  • C12N14: 158.0439900797
  • C13N14: 162.0574094309
  • C12N15: 162.0321296525
  • C13N15: 166.0455490037

InCHi String: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

canonical and isomeric SMILES: C1(C(=O)NC(=O)N1)NC(=O)N

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2,5-dioxoimidazolidin-4-yl)urea

PUBCHEM iupac TRADITIONAL NAME
(2,5-diketoimidazolidin-4-yl)urea

PUBCHEM iupac CAS NAME
(2,5-dioxo-4-imidazolidinyl)urea

PubChem Substance (SID):   85165226   7851535   7847189
PubChem Compound (CID):   204
KEGG: Compound ID   D00121
CAS Registry IDs:   58308-55-7   37305-69-4   97-59-6   5377-33-3
PDB Chemical Component   3AL
Miscellaneous Databases and IDs:   Sigma-Aldrich 05670_FLUKA   ChEBI CHEBI:15676   BioCyc ALLANTOIN   ChemIDplus 000097596   Caswell No. 024   ChemSpider 199   EINECS 202-592-8   CCRIS 1958   EPA Pesticide Chemical Code 085701   CambridgeSoft Corporation 359   EPA DSSTox 43   PDSP Prestwick_11   Beilstein Handbook Reference 5-25-15-00338   NIST Chemistry WebBook 2428934985

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.