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 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
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 Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)Not AvailablePositiveNot AvailableView Spectrum
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)Not AvailablePositiveNot AvailableView Spectrum
GC-MSGC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)Not AvailablePositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6LpositiveNot AvailableView Spectrum
GC-MSEI-Binstrument=HITACHI RMU-6MpositiveNot AvailableView Spectrum
GC-MSCI-Binstrument=HITACHI M-80positiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent TechnologiespositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent TechnologiespositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Pegasus III TOF-MS system, Leco; GC 6890, Agilent TechnologiespositiveNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-MSNot AvailableNot AvailableNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
GC-MSGC-EI-TOFinstrument=Leco Pegasus IVpositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0PositiveNot AvailableView Spectrum
Predicted GC-MSGC-MSPredicted by CFMID-EI, energy0EiNot AvailableView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive10VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive25VView Spectrum
LC-MS/MSQuattro_QQQdelivery=Flow_Injection analyzer=Triple_QuadPositive40VView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6L)Not AvailablePositiveVView Spectrum
LC-MS/MSEI-B (HITACHI RMU-6M)Not AvailablePositiveVView Spectrum
LC-MS/MSCI-B (HITACHI M-80)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailablePositive10VView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailablePositive20VView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailablePositive30VView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailablePositive40VView Spectrum
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)Not AvailablePositive50VView Spectrum
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemspositiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemspositiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemspositiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemspositiveVView Spectrum
LC-MS/MSLC-ESI-QQinstrument=API3000, Applied BiosystemspositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=UPLC Q-Tof Premier, WaterspositiveVView Spectrum
LC-MS/MSNot AvailableNot AvailablePositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum

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

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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