precursor

Showing entry for Putrescine

Identification

PhytoHub ID
PHUB000781
Name
Putrescine
Systematic Name
Not Available
Synonyms
  • Butane-1,4-diamine
  • Tetramethylenediamine
CAS Number
Not Available
Average Mass
88.154
Monoisotopic Mass
88.100048394
Chemical Formula
C4H12N2
IUPAC Name
butane-1,4-diamine
InChI Key
KIDHWZJUCRJVML-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
SMILES
NCCCCN
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.36e+02 g/l
LogS (ALOGPS)
0.43
LogP (ALOGPS)
-0.98
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
52.04
Refractivity
27.3786
Polarizability
11.070241676529026
Formal Charge
0
Physiological Charge
2
pKa (strongest basic)
10.505115467408618
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
Amines
Direct Parent Name
Monoalkylamines
Alternative Parent Names
["Hydrocarbon derivatives", "Organopnictogen compounds"]
External Descriptor Annotations
["Biogenic amines", "alkane-alpha,omega-diamine", "an aliphatic α,ω-diamine"]
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organopnictogen compound", "Primary aliphatic amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP003996MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007353MassBankEI-B Spectrum - -, [M]+*View Spectra
KO002423MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO002424MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO002425MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO002426MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO002427MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KZ000260MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
OUF00431MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010101MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR100038MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PS006801ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS006802ReSpectN/A Spectrum - 20, [M+H]+View Spectra

Food Sources

NameGroup
EndiveVegetables, Leaf vegetables PublicationsShow
GrapefruitFruit, Citrus PublicationsShow
LentilsPulses and beans PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow
Mung beanPulses and beans PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Soy beanSoy and soy products PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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