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 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

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)splash10-00di-1910000000-5694141cafbe399514412014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-00di-1900000000-eeb4354250406805ebe62014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (4 TMS)splash10-00di-8910000000-af71049ab8358b0042ff2014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-00di-8900000000-0ba23327cabd9b2815f52014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-00di-2900000000-234e1b62f4e8302267792014-06-16View Spectrum
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-00di-1900000000-e29f1004e27fcb9cfe7b2014-06-16View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-224d3a5d3fbe7e1c6bd42017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-5759f91b24f2e27cc4662017-09-12View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-9000000000-226a78b715ff64ec70672017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-1910000000-5694141cafbe399514412017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-eeb4354250406805ebe62017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-8910000000-af71049ab8358b0042ff2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-8900000000-0ba23327cabd9b2815f52017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-2900000000-234e1b62f4e8302267792017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-1900000000-e29f1004e27fcb9cfe7b2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-8900000000-0ba23327cabd9b2815f52017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-2900000000-234e1b62f4e8302267792017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00di-1900000000-e29f1004e27fcb9cfe7b2017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-1900000000-6861f65288867dab76902017-09-12View Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-00di-2900000000-7923303f8f970b8d2dd62017-09-12View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-4d1729dd236ab6f44cd92016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-9000000000-f718a117761c1c7ea80d2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-9000000000-47752c8c65e2d83e78fb2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00du-9000000000-3603b20551e892ad6c5e2012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positivesplash10-001i-9000000000-224d3a5d3fbe7e1c6bd42012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positivesplash10-001i-9000000000-5759f91b24f2e27cc4662012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positivesplash10-00di-9000000000-226a78b715ff64ec70672012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-00dr-9000000000-0b342438cba3ac71bccb2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-00di-9000000000-8add450cd915232f73532012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-00di-9000000000-7a496471bdf7e391fdc82012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-00di-9000000000-84da87b521647b4f42ab2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-001l-9000000000-3ca1e2cd5a7e125ac52e2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positivesplash10-000i-9000000000-830221d5ea74a91c32e12012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00dr-9000000000-0b342438cba3ac71bccb2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-8add450cd915232f73532017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-7a496471bdf7e391fdc82017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00di-9000000000-84da87b521647b4f42ab2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001l-9000000000-3ca1e2cd5a7e125ac52e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-000i-9000000000-830221d5ea74a91c32e12017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-81dccfb50af8f3631f9b2021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-9000000000-896934367d7bc245c8b32015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-9000000000-96d51f0aa46b0ab332d02015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-de02b50a4b8a279875e42015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-73c448854a91ad5a96442015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-c600a93b8d737a2548842015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059f-9000000000-ce7ae61a17ef7cb9b2c22015-05-27View 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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