Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110460
Identification
Name: (S)-(+)-allantoin
Description:Not Available
Structure
Thumb
Synonyms:
  • S-allantoin
Chemical Formula: C4H6N4O3
Average Molecular Weight: 158.0439900797
Monoisotopic Molecular Weight: 158.0439900797
InChI Key: POJWUDADGALRAB-SFOWXEAESA-N
InChI: 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)/t1-/m0/s1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C1(NC(N)=O)(NC(=O)NC(=O)1)
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Azoles
Sub ClassImidazoles
Direct Parent Imidazoles
Alternative Parents
Substituents
  • Imidazole
  • Isourea
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular Framework Aliphatic heteromonocyclic compounds
External Descriptors
  • ureas, imidazolidine-2,4-dione (CHEBI:15676)
  • a small molecule (S-ALLANTOIN)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass158.1159ChemAxon
logP-0.4310ChemAxon
H-bond acceptors7ChemAxon
H-bond donors4ChemAxon
Rotatable bonds2ChemAxon
PSA113.3200ChemAxon
RO5 violations0ChemAxon
RO3 violations3ChemAxon
Refractivity39.5485ChemAxon
Atoms17ChemAxon
Rings1ChemAxon
Heavy atoms11ChemAxon
Hydrogen atoms6ChemAxon
Heteroatoms7ChemAxon
N/O atoms7ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
  • allantoin degradation to ureidoglycolate I (urea producing)PWY-5697
  • superpathway of allantoin degradation in plantsURDEGR-PWY
  • allantoin degradation to glyoxylate IPWY-5694
  • ureide biosynthesisURSIN-PWY
  • allantoin degradation to ureidoglycolate II (ammonia producing)PWY-5698
  • allantoin degradation to glyoxylate IIIPWY-5705
  • urate degradation to allantoin IPWY-5691
    Spectra
    Spectra: Not Available
    References
    References: Not Available
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    PseudoCycS-ALLANTOIN