Showing metabocard for Agmatine (BMDB0001432)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:45:53 UTC
Update Date2020-05-11 19:29:58 UTC
BMDB IDBMDB0001432
Secondary Accession Numbers
  • BMDB01432
Metabolite Identification
Common NameAgmatine
DescriptionAgmatine, also known as agmatinium, belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Agmatine is a very strong basic compound (based on its pKa). Agmatine exists in all living organisms, ranging from bacteria to humans.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4-Aminobutyl) guanidineChEBI
(4-Aminobutyl)guanidineChEBI
N-(4-Aminobutyl)guanidineChEBI
(4-Aminobutyl)-guanidineHMDB
1-(4-Aminobutyl)guanidineHMDB
1-Amino-4-guanidinobutaneHMDB
1-Amino-4-guanidobutaneHMDB
4-Guanidino-1-butanamineHMDB
AgmatiniumHMDB
ArgmatineHMDB
N-(Aminoiminomethyl)-1,4-butanediamineHMDB
N-4-AminobutylguanidineHMDB
1 Amino 4 guanidinobutaneHMDB
4-(Aminobutyl)guanidineHMDB
Chemical FormulaC5H14N4
Average Molecular Weight130.1915
Monoisotopic Molecular Weight130.121846468
IUPAC NameN-(4-aminobutyl)guanidine
Traditional Nameagmatine
CAS Registry Number306-60-5
SMILES
NCCCCNC(N)=N
InChI Identifier
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
InChI KeyQYPPJABKJHAVHS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentGuanidines
Alternative Parents
Substituents
  • Guanidine
  • Carboximidamide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Imine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Mitochondria
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1ALOGPS
logP-1.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)12.61ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area87.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.09 m³·mol⁻¹ChemAxon
Polarizability15.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biospecimen Locations
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001432
DrugBank IDDB08838
Phenol Explorer Compound IDNot Available
FooDB IDFDB008310
KNApSAcK IDC00001400
Chemspider ID194
KEGG Compound IDC00179
BioCyc IDAGMATHINE
BiGG ID34153
Wikipedia LinkAgmatine
METLIN ID3523
PubChem Compound199
PDB IDNot Available
ChEBI ID17431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available