Identification

PhytoHub ID
PHUB000784
Name
Spermidine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
145.25
Monoisotopic Mass
145.157897624
Chemical Formula
C7H19N3
IUPAC Name
(4-aminobutyl)(3-aminopropyl)amine
InChI Key
ATHGHQPFGPMSJY-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
SMILES
NCCCCNCCCN
Structure

Calculated Properties

Solubility (ALOGPS)
3.27e+01 g/l
LogS (ALOGPS)
-0.65
LogP (ALOGPS)
-0.62
Hydrogen Acceptors
3
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
64.07
Refractivity
44.968399999999995
Polarizability
18.802478340004217
Formal Charge
0
Physiological Charge
3
pKa (strongest basic)
10.676624477088431
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
Dialkylamines
Alternative Parent Names
["Hydrocarbon derivatives", "Monoalkylamines", "Organopnictogen compounds"]
External Descriptor Annotations
["polyazaalkane", "triamine"]
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Secondary 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-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=GCMS-2010 Plus, ShimadzupositiveNot 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-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-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/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)Not AvailablePositiveVView Spectrum
LC-MS/MSLC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic)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-QTOFinstrument=API QSTAR Pulsar ipositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=API QSTAR Pulsar ipositiveVView Spectrum
LC-MS/MSLC-ESI-QTOFinstrument=API QSTAR Pulsar ipositiveVView 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
BroccoliVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
CeleriacVegetables, Root vegetables PublicationsShow
LentilsPulses and beans PublicationsShow
Mung beanPulses and beans PublicationsShow
OatCereals and cereal products PublicationsShow
pak-choiVegetables, Cabbages PublicationsShow
Radish, JapaneseVegetables, Root vegetables PublicationsShow
Soy beanSoy and soy products PublicationsShow
Sweet orangeFruit, Citrus PublicationsShow
TomatoVegetables, Fruit vegetables 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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