precursor

Showing entry for Agmatine

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
Similar Structures

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 Phytohub

Food Sources

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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