1.02010-04-08 22:09:40 UTC2019-11-26 03:04:59 UTCFDB011491FagomineAlkaloid from buckwheat seeds (Fagopyrum esculentum). Fagomine is found in common buckwheat and cereals and cereal products.1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol3,4-Piperidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-D-arabino-Hexitol, 1,2,5-trideoxy-1,5-imino-FAGFagomineC6H13NO3147.1723147.089543287(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diolfagomine53185-12-9OCC1NCCC(O)C1OInChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2YZNNBIPIQWYLDM-UHFFFAOYSA-N belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.PiperidinesOrganic compoundsOrganoheterocyclic compoundsPiperidinesAliphatic heteromonocyclic compounds1,2-aminoalcoholsAzacyclic compoundsDialkylaminesHydrocarbon derivativesOrganopnictogen compoundsPrimary alcoholsSecondary alcohols1,2-aminoalcoholAlcoholAliphatic heteromonocyclic compoundAmineAzacycleHydrocarbon derivativeOrganic nitrogen compoundOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPiperidinePrimary alcoholSecondary alcoholSecondary aliphatic amineSecondary aminePiperidine alkaloidspiperidineslogp-1.55logs0.59solubility5.73e+02 g/lmelting_pointMp 186-188°logp-2.2pka_strongest_acidic13.43pka_strongest_basic8.63iupac(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diolaverage_mass147.1723mono_mass147.089543287smilesOCC1NCCC(O)C1OformulaC6H13NO3inchiInChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2inchikeyYZNNBIPIQWYLDM-UHFFFAOYSA-Npolar_surface_area72.72refractivity35.48polarizability15.06rotatable_bond_count1acceptor_count4donor_count4physiological_charge1formal_charge0Specdb::MsIr6093Specdb::MsIr6094Specdb::MsIr6095Specdb::CMs6008Specdb::CMs164316Specdb::NmrOneD119978Specdb::NmrOneD119979Specdb::NmrOneD119980Specdb::NmrOneD119981Specdb::NmrOneD119982Specdb::NmrOneD119983Specdb::NmrOneD119984Specdb::NmrOneD119985Specdb::NmrOneD119986Specdb::NmrOneD119987Specdb::NmrOneD119988Specdb::NmrOneD119989Specdb::NmrOneD119990Specdb::NmrOneD119991Specdb::NmrOneD119992Specdb::NmrOneD119993Specdb::NmrOneD119994Specdb::NmrOneD119995Specdb::NmrOneD119996Specdb::NmrOneD119997Specdb::MsMs241546Specdb::MsMs241547Specdb::MsMs241548Specdb::MsMs243601Specdb::MsMs243602Specdb::MsMs243603Specdb::MsMs2780278Specdb::MsMs2780279Specdb::MsMs2780280Specdb::MsMs2925550Specdb::MsMs2925551Specdb::MsMs2925552Breakfast cerealType 2specificCereals and cereal productsUnknowngenericCommon buckwheatType 1specificFagopyrum esculentum3617