Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100012
Identification
Name: iminoarginine
Description:A dehydroamino acid that is arginine in which the amino group has been oxidised to the corresponding imine.
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C6H12N4O2
Average Molecular Weight: 172.1851
Monoisotopic Molecular Weight: 172.096
InChI Key: YWGYOCPWFDUKSA-UHFFFAOYSA-N
InChI:InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)
CAS number: Not Available
IUPAC Name:5-carbamimidamido-2-iminopentanoic acid
Traditional IUPAC Name: Not Available
SMILES:NC(=N)NCCCC(=N)C(O)=O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as fatty acids and conjugates. These are aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms).
Kingdom Organic compounds
Super ClassLipids and lipid-like molecules
Class Fatty Acyls
Sub ClassFatty acids and conjugates
Direct Parent Fatty acids and conjugates
Alternative Parents
Substituents
  • Fatty acid
  • Guanidine
  • Ketimine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • guanidines, dehydroamino acid, ketimine, arginine derivative (CHEBI:84259)
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass172.1855ChemAxon
logP0.6447ChemAxon
H-bond acceptors6ChemAxon
H-bond donors5ChemAxon
Rotatable bonds6ChemAxon
PSA123.0500ChemAxon
RO5 violations0ChemAxon
RO3 violations4ChemAxon
Refractivity45.4183ChemAxon
Atoms24ChemAxon
Rings0ChemAxon
Heavy atoms12ChemAxon
Hydrogen atoms12ChemAxon
Heteroatoms6ChemAxon
N/O atoms6ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers0ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers0ChemAxon
Stereo double bonds2ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 2ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Gannavaram S, Sirin S, Sherman W, Gadda G. Mechanistic and computational studies of the reductive half-reaction of tyrosine to phenylalanine active site variants of D-arginine dehydrogenase. Biochemistry. 2014 Oct 21;53(41):6574-83. Pubmed: 25243743
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    MetaCycCPD-17095