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
agmatine
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 Precursor

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

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

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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