Identification

PhytoHub ID
PHUB000773
Name
Agmatine
Systematic Name
Not Available
Synonyms
  • (4-Aminobutyl)guanidine
  • 1-Amino-4-guanidobutane
CAS Number
Not Available
Average Mass
130.195
Monoisotopic Mass
130.121846467
Chemical Formula
C5H14N4
IUPAC Name
N-(4-aminobutyl)guanidine
InChI Key
QYPPJABKJHAVHS-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
SMILES
NCCCCNC(N)=N
Structure

Calculated Properties

Solubility (ALOGPS)
3.61e+00 g/l
LogS (ALOGPS)
-1.56
LogP (ALOGPS)
-1.01
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
4
Polar Surface Area
87.92
Refractivity
48.0932
Polarizability
15.013803645262437
Formal Charge
0
Physiological Charge
2
pKa (strongest basic)
12.605114263747222
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Amines
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organonitrogen compounds
Super-class
Organic nitrogen compounds
Sub-class
Guanidines
Direct Parent Name
Guanidines
Alternative Parent Names
["Carboximidamides", "Hydrocarbon derivatives", "Imines", "Monoalkylamines", "Organopnictogen compounds"]
External Descriptor Annotations
["Amines", "guanidines", "primary amino compound"]
Substituent Names
["Aliphatic acyclic compound", "Amine", "Carboximidamide", "Guanidine", "Hydrocarbon derivative", "Imine", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
AU510701MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
KO002253MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO002254MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO002255MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO002256MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO002257MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
PR100066MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100307MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
LentilsPulses and beans PublicationsShow
Radish, JapaneseVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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