precursor

Showing entry for Sparteine

Identification

PhytoHub ID
PHUB001469
Name
Sparteine
Systematic Name
Not Available
Synonyms
  • lupinidine
CAS Number
90-39-1
Average Mass
234.387
Monoisotopic Mass
234.209598845
Chemical Formula
C15H26N2
IUPAC Name
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
InChI Key
SLRCCWJSBJZJBV-ZQDZILKHSA-N
InChI Identifier
InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
SMILES
[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.31e-01 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
2.98
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
6.48
Refractivity
71.823
Polarizability
28.77818105315011
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.16023077227616
pKa (strongest acidic)
Not Available
Number of Rings
4
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Lupin alkaloids
Super-class
Alkaloids and derivatives
Sub-class
Sparteine, lupanine, and related alkaloids
Direct Parent Name
Sparteine, lupanine, and related alkaloids
Alternative Parent Names
["Azacyclic compounds", "Hydrocarbon derivatives", "Organopnictogen compounds", "Piperidines", "Quinolizidines", "Trialkylamines"]
External Descriptor Annotations
["quinolizidine alkaloid", "quinolizidine alkaloid fundamental parent"]
Substituent Names
["Aliphatic heteropolycyclic compound", "Amine", "Azacycle", "Hydrocarbon derivative", "Organic nitrogen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Piperidine", "Quinolizidine", "Sparteine-lupanine skeleton", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-cadf798fa706d84b65322016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-43b03f8cc39b83b068b32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9630000000-215b07e50324553e5e0e2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-4ccbd6870a4a4fde95ae2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1090000000-8072fd784a43e1f6fb9b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ox-7940000000-ed01c2846c8b6ea2f85d2016-08-03View Spectrum

Food Sources

NameGroup
White lupin beansPulses and beans 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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