precursor

Showing entry for Fagomine

Identification

PhytoHub ID
PHUB000840
Name
Fagomine
Systematic Name
Not Available
Synonyms
  • 3,4-Dihydroxy-2-piperidine-methanol
CAS Number
Not Available
Average Mass
147.174
Monoisotopic Mass
147.089543283
Chemical Formula
C6H13NO3
IUPAC Name
(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol
InChI Key
YZNNBIPIQWYLDM-HSUXUTPPSA-N
InChI Identifier
InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1
SMILES
OC[C@H]1NCC[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.73e+02 g/l
LogS (ALOGPS)
0.59
LogP (ALOGPS)
-1.55
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
1
Polar Surface Area
72.72
Refractivity
35.4773
Polarizability
15.06220119628589
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
8.630686174074768
pKa (strongest acidic)
13.431832079316843
Number of Rings
1
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
Alkaloids
Sub-class
Pyrrolidine and piperidine alkaloids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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

Back