precursor

Showing entry for Spermine

Identification

PhytoHub ID
PHUB000785
Name
Spermine
Systematic Name
Not Available
Synonyms
  • Gerontine
  • Musculamine
  • Neuridine
CAS Number
Not Available
Average Mass
202.346
Monoisotopic Mass
202.215746853
Chemical Formula
C10H26N4
IUPAC Name
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine
InChI Key
PFNFFQXMRSDOHW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
SMILES
NCCCNCCCCNCCCN
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.19e+00 g/l
LogS (ALOGPS)
-1.97
LogP (ALOGPS)
-0.66
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
11
Polar Surface Area
76.1
Refractivity
62.558200000000014
Polarizability
26.694691643339382
Formal Charge
0
Physiological Charge
4
pKa (strongest basic)
10.799251803165692
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", "tetraamine"]
Substituent Names
["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organopnictogen compound", "Primary aliphatic amine", "Primary amine", "Secondary aliphatic amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
KNA00101MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KNA00102MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KNA00103MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KNA00104MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KNA00463MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KNA00464MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KNA00465MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KNA00466MassBankLC-ESI-ITFT Spectrum - 35eV, unspecifiedView Spectra
KO003977MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO003978MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO003979MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO003980MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO003981MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO009230MassBankLC-ESI-IT Spectrum - 0.70, unspecifiedView Spectra
KO009231MassBankLC-ESI-IT Spectrum - 0.70/0.60, unspecifiedView Spectra
KO009232MassBankLC-ESI-IT Spectrum - 0.70/0.55, unspecifiedView Spectra
KZ000268MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
KZ000269MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
OUF00463MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PB000487MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB000488MassBankLC-ESI-QTOF Spectrum - 25 eV, unspecifiedView Spectra
PB000489MassBankLC-ESI-QTOF Spectrum - 35 eV, unspecifiedView Spectra
PB000490MassBankLC-ESI-QTOF Spectrum - 45 eV, unspecifiedView Spectra
PR010235MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PR010236MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra
PS034201ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS034202ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS034203ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS034204ReSpectN/A Spectrum - 40, [M+H]+View Spectra

Food Sources

NameGroup
BarleyCereals and cereal products PublicationsShow
Jerusalem artichokeVegetables, Tubers PublicationsShow
LentilsPulses and beans PublicationsShow
OatCereals and cereal products PublicationsShow
Radish, JapaneseVegetables, Root 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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